dc.creatorCaroena, G.
dc.creatorJusto Filho, João Francisco
dc.creatorMachado, W. V. M.
dc.creatorAssali, L. V. C.
dc.date.accessioned2013-10-21T11:16:23Z
dc.date.accessioned2018-07-04T16:26:20Z
dc.date.available2013-10-21T11:16:23Z
dc.date.available2018-07-04T16:26:20Z
dc.date.created2013-10-21T11:16:23Z
dc.date.issued2012
dc.identifierDIAMOND AND RELATED MATERIALS, LAUSANNE, v. 27-28, n. 5, supl. 1, Part 1, pp. 64-67, JUL-AUG, 2012
dc.identifier0925-9635
dc.identifierhttp://www.producao.usp.br/handle/BDPI/35289
dc.identifier10.1016/j.diamond.2012.06.001
dc.identifierhttp://dx.doi.org/10.1016/j.diamond.2012.06.001
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1635846
dc.description.abstractWe performed a first principles investigation on the electronic properties of 4f-rare earth substitutional impurities in zincblende gallium nitride (GaN:REGa, with RE=Eu, Gd, Tb, Dy, Ho, Er and Tm). The calculations were performed within the all electron methodology and the density functional theory. We investigated how the introduction of the on-site Hubbard U potential (GGA + U) corrects the electronic properties of those impurities. We showed that a self-consistent procedure to compute the Hubbard potential provides a reliable description on the position of the 4f-related energy levels with respect of the GaN valence band top. The results were compared to available data coming from a recent phenomenological model. (C) 2012 Elsevier B.V. All rights reserved.
dc.languageeng
dc.publisherELSEVIER SCIENCE SA
dc.publisherLAUSANNE
dc.relationDIAMOND AND RELATED MATERIALS
dc.rightsCopyright ELSEVIER SCIENCE SA
dc.rightsrestrictedAccess
dc.subjectGGA PLUS U
dc.subjectHUBBARD POTENTIAL
dc.subjectRARE-EARTH
dc.subjectGALLIUM NITRIDE
dc.subjectAB INITIO METHODS
dc.titleRare-earth impurities in gallium nitride: The role of the Hubbard potential
dc.typeArtículos de revistas


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